Information card for entry 1547914

Structure parameters

• Common name: 60473-80
• Chemical name: gene671
• Formula: C22 H21 Cl O
• Calculated formula: C22 H21 Cl O
• SMILES: [C@@]([C@H](CC)c1ccccc1)(c1ccccc1)(c1ccc(cc1)Cl)O.[C@]([C@@H](CC)c1ccccc1)(c1ccccc1)(c1ccc(cc1)Cl)O
• Title of publication: Synthesis of Highly Stereodefined Tetrasubstituted Acyclic All-Carbon Olefins via a Syn-Elimination Approach.
• Authors of publication: Lim, Ngiap-Kie; Weiss, Patrick; Li, Beryl X.; McCulley, Christina H.; Hare, Stephanie R.; Bensema, Bronwyn L.; Palazzo, Teresa A.; Tantillo, Dean J.; Zhang, Haiming; Gosselin, Francis
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 22
• Pages of publication: 6212 - 6215
• a: 11.7165 ± 0.0004 Å
• b: 6.0572 ± 0.0002 Å
• c: 24.9509 ± 0.001 Å
• α: 90°
• β: 94.48 ± 0.002°
• γ: 90°
• Cell volume: 1765.33 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0827
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.1715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No